4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde

C11H11N3O2S — CID 55239148

IUPAC4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCCn1c(Sc2ccc(C=O)cc2)n[nH]c1=O
InChIInChI=1S/C11H11N3O2S/c1-2-14-10(16)12-13-11(14)17-9-5-3-8(7-15)4-6-9/h3-7H,2H2,1H3,(H,12,16)
InChIKeyZFGWQLPRZMPJKN-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.55
Rot. Bonds4

About 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (PubChem CID 55239148) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
PubChem CID55239148
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCCn1c(Sc2ccc(C=O)cc2)n[nH]c1=O
InChIInChI=1S/C11H11N3O2S/c1-2-14-10(16)12-13-11(14)17-9-5-3-8(7-15)4-6-9/h3-7H,2H2,1H3,(H,12,16)
InChIKeyZFGWQLPRZMPJKN-UHFFFAOYSA-N
XLogP1.55
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (CID 55239148) is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is CCn1c(Sc2ccc(C=O)cc2)n[nH]c1=O.
What is the InChIKey of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The InChIKey is ZFGWQLPRZMPJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-2-14-10(16)12-13-11(14)17-9-5-3-8(7-15)4-6-9/h3-7H,2H2,1H3,(H,12,16).
What are the key properties of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde has a molecular weight of 249.30 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 55239148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).